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Compound Detail

CHEMBL45471

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CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45471
Phase Preclinical
Structure Type MOL
InChI Key LHJNLNVLXXXTRR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.0
MW (Da)
5.09
ALogP
4
HBA
2
HBD
100.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClNO5S
MW 473.98
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL3156
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor IC50 = 19000.0 nM 4.72 Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80043-8 Thromboxane A2 receptor 1
- 10.1016/S0960-894X(00)80043-8 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine